3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine

C12H17NO3S2 — CID 64612507

IUPAC3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCS(=O)(=O)CCSC1COc2ccccc2C1N
InChIInChI=1S/C12H17NO3S2/c1-18(14,15)7-6-17-11-8-16-10-5-3-2-4-9(10)12(11)13/h2-5,11-12H,6-8,13H2,1H3
InChIKeyVZVZJALETJEOSS-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.23
Rot. Bonds4

About 3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine

3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 64612507) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID64612507
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCS(=O)(=O)CCSC1COc2ccccc2C1N
InChIInChI=1S/C12H17NO3S2/c1-18(14,15)7-6-17-11-8-16-10-5-3-2-4-9(10)12(11)13/h2-5,11-12H,6-8,13H2,1H3
InChIKeyVZVZJALETJEOSS-UHFFFAOYSA-N
XLogP1.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine (CID 64612507) is 3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine is CS(=O)(=O)CCSC1COc2ccccc2C1N.
What is the InChIKey of 3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is VZVZJALETJEOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-18(14,15)7-6-17-11-8-16-10-5-3-2-4-9(10)12(11)13/h2-5,11-12H,6-8,13H2,1H3.
What are the key properties of 3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 287.41 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 64612507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).